9NQ3

Crystal structure of SARS-CoV-2 S2 directed Fab 1871

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	80
Detector technology	PIXEL
Collection date	2023-12-07
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1.033167
Spacegroup name	P 21 2 21
Unit cell lengths	82.192, 101.333, 134.982
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	70.200 - 2.500
R-factor	0.2174
Rwork	0.216
R-free	0.25130
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.858
Data reduction software	XPREP
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.21rc1_5127)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	70.200	2.560
High resolution limit [Å]	2.500	2.500
Number of reflections	47883	23530
<I/σ(I)>	6.14
Completeness [%]	99.8
Redundancy	7
CC(1/2)	0.987	0.785

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	0.1 M sodium acetate, pH 4.6 and 3.5 M sodium formate